[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate

C27H45N3O9 — CID 139295340

IUPAC[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC(=O)NC2CCCCC2)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1O
InChIInChI=1S/C27H45N3O9/c1-2-9-20(31)30-23-24(34)25(39-27(36)29-18-12-7-4-8-13-18)19(38-26(23)35)16-37-22(33)15-14-21(32)28-17-10-5-3-6-11-17/h17-19,23-26,34-35H,2-16H2,1H3,(H,28,32)(H,29,36)(H,30,31)/t19-,23-,24-,25-,26?/m1/s1
InChIKeyYCUSKCSDVGEZNK-RXCYFZDISA-N
MW555.67 g/mol
LogP1.55
Rot. Bonds11

About [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate

[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 139295340) has the molecular formula C27H45N3O9 and a molecular weight of 555.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID139295340
Molecular FormulaC27H45N3O9
Molecular Weight555.67 g/mol
Exact Mass555.32
IUPAC Name[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC(=O)NC2CCCCC2)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1O
InChIInChI=1S/C27H45N3O9/c1-2-9-20(31)30-23-24(34)25(39-27(36)29-18-12-7-4-8-13-18)19(38-26(23)35)16-37-22(33)15-14-21(32)28-17-10-5-3-6-11-17/h17-19,23-26,34-35H,2-16H2,1H3,(H,28,32)(H,29,36)(H,30,31)/t19-,23-,24-,25-,26?/m1/s1
InChIKeyYCUSKCSDVGEZNK-RXCYFZDISA-N
XLogP1.55
TPSA172.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
CID 139295250
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 139295352
[(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 138685206
N-cyclooctylbutanamide
CID 4614062
[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride
CID 159491582
[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 139295368
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
[(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate
CID 156656653

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate (CID 139295340) is [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate is CCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC(=O)NC2CCCCC2)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is YCUSKCSDVGEZNK-RXCYFZDISA-N. The full InChI is InChI=1S/C27H45N3O9/c1-2-9-20(31)30-23-24(34)25(39-27(36)29-18-12-7-4-8-13-18)19(38-26(23)35)16-37-22(33)15-14-21(32)28-17-10-5-3-6-11-17/h17-19,23-26,34-35H,2-16H2,1H3,(H,28,32)(H,29,36)(H,30,31)/t19-,23-,24-,25-,26?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate?
[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 555.67 g/mol, XLogP of 1.55, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 139295340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).